Novel and Disparate Hydrogen-Bonding Associations in 13-Amino-6-hydroxy-13-methyl-1,4,8,11-tetraazacyclotetradecane Tetrahydrochloride Monohydrate

2005 ◽  
Vol 58 (1) ◽  
pp. 60 ◽  
Author(s):  
Jack M. Harrowfield ◽  
Yang Kim ◽  
Young Hoon Lee ◽  
Gareth L. Nealon ◽  
Brian W. Skelton ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Space Group ◽  
Cation Sites ◽  
L 13 ◽  
Hydrogen Bonded

The title compound crystallizes in the monoclinic space group Pn with two independent [LH4]Cl4·H2O formula units (L = 13-amino-6-hydroxy-13-methyl-1,4,8,11-tetraazacyclotetradecane) in the asymmetric unit. Despite pseudo-symmetry, these two units exhibit subtle and interesting differences in their hydrogen-bonded association by the interchange of the water molecule site with one of the chloride anions. Although a pentamine, L crystallizes as a tetrahydrochloride in which the tetracation has a conformation similar to that of tetraprotonated cyclam (1,4,8,11-tetraazacyclotetradecane), despite a different pattern of protonation sites. Difficulties in purification are perpetuated in the crystal, the minor isomeric component co-crystallizing in one of the cation sites.

scholarly journals 2-(Octadecylsulfanyl)-1,3-thiazole

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
Joseph E. Muller II ◽  
Laura R. Osborn ◽  
Joseph R. Traver ◽  
Patrick C. Hillesheim ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Alkyl Chain ◽  
Monoclinic Space Group ◽  
Orthorhombic Symmetry ◽  
Asymmetric Unit ◽  
Space Group ◽  
Alkyl Chains ◽  
Compound C

The title compound, C21H39NS2, crystallizes with two molecules in the asymmetric unit, both having a linear 18-carbon alkyl chain bound through a thioether group. No π–π stacking or hydrogen bonding is observed. The orientation of the alkyl chains facilitates intermolecular interactions between te chains. The structure is metrically orthorhombic but crystallizes in the monoclinic space group P21 and was found to be twinned by pseudomerohedry (emulating orthorhombic symmetry) and by inversion. The twin factions refined to 0.37 (4), 0.13 (4), 0.31 (5), and 0.19 (4).

scholarly journals Crystal structure of a trigonal polymorph of aquadioxidobis(pentane-2,4-dionato-κ2 O,O′)uranium(VI)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Alejandro Hernandez ◽  
Indranil Chakraborty ◽  
Gabriela Ortega ◽  
Christopher J. Dares
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Equatorial Plane ◽  
Title Compound ◽  
Uranium Atom ◽  
Intermolecular Hydrogen Bonding ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Acta Cryst

The title compound, [UO2(acac)2(H2O)] consists of a uranyl(VI) unit ([O=U=O]2+) coordinated to two monoanionic acetylacetonate (acac, C5H7O2) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and Ow atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c-axis direction with a diameter of 6.7 Å. The monoclinic (P21/c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C43, 1480–1483].

Bis(μ-1H-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)] pentahydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2657-m2658 ◽  
Author(s):  
Yu-Lin Lo ◽  
Wen-Chieh Wang ◽  
Gon-Ann Lee ◽  
Yen-Hsiang Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Type Complex

The title compound, [Co2(C9H4N2O4)2(H2O)8]·5H2O, contains two CoII ions that are bridged by two 1H-benzimidazole-5,6-dicarboxylate ligands to form an M 2 L 2 type complex (M = metal and L = ligand). There are two crystallographically distinct M 2 L 2 units, each on an inversion centre, along with coordinated and uncoordinated water molecules, in the asymmetric unit. The CoII ions are octahedral. Extensive hydrogen bonding exists between the complex and water molecules, and this helps to stabilize the crystal structure. One water molecule is disordered over two sites with occupancies 0.84:0.16.

scholarly journals (1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-10-en-9-one

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Mustapha Ait Elhad ◽  
Ahmed Benharref ◽  
Lahcen El Ammari ◽  
Mohamed Saadi ◽  
Abdelouahd Oukhrib ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Space Group ◽  
Axis Direction ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H23Cl2NO, crystallizes in the monoclinic space groupP21with two independent molecules (AandB) in the asymmetric unit. They have essentially the same conformation. Each molecule is built up from fused six- and seven-membered rings and an additional three-membered ring. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, while the seven-membered ring displays a boat conformation. In the crystal, molecules are linked into chains propagating along thea-axis direction by N—H...O hydrogen bonds.

scholarly journals Crystal structure of 8-(4-methylphenyl)-2′-deoxyadenosine hemihydrate

2018 ◽  
Vol 74 (1) ◽  
pp. 1-5 ◽  
Author(s):  
Ajaykumar V. Ardhapure ◽  
Yogesh S. Sanghvi ◽  
Yulia Borozdina ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
The Other ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Independent Molecules

In the asymmetric unit, equalling the unit cell (triclinic,P1,Z= 1), two molecules of the title compound, 8-(4-methylphenyl)-D-2′-deoxyadenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water molecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen–heteroatom interactions (O—H...O, O—H...N, N—H...O, C—H...O and C—H...N) with one independent molecule directly linked to four neighbouring molecules and the other molecule directly linked to six neighbouring molecules. The two independent molecules of the asymmetric unit display three weak intramolecular C—H-to-heteroatom contacts, two of which are very similar despite the different conformations of the deoxyribosyl moieties. The aromatic ring systems of both molecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two molecules were assumed with reference to the reactant 8-bromo-D-2′-deoxyadenosine as they could not be determined crystallographically.

scholarly journals Synthesis and crystal structure of Na4Ni7(AsO4)6

2016 ◽  
Vol 72 (5) ◽  
pp. 632-634 ◽  
Author(s):  
Rénald David
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Ceramic Synthesis ◽  
The One

The title compound, tetrasodium heptanickel hexaarsenate, was obtained by ceramic synthesis and crystallizes in the monoclinic space groupC2/m. The asymmetric unit contains seven Ni atoms of which two have site symmetry 2/mand three site symmetry 2, four As atoms of which two have site symmetrymand two site symmetry 2, three Na atoms of which two have site symmetry 2, and fifteen O atoms of which four have site symmetrym. The structure of Na4Ni7(AsO4)6is made of layers of Ni octahedra and As tetrahedra assembled in sheets parallel to thebcplane. These layers are interconnected by corner-sharing between NiO6octahedra and AsO4tetrahedra. This linkage creates tunnels running along thecaxis in which the Na atoms are located. This arrangement is similar to the one observed in Na4Ni7(PO4)6, but the layers of the two compounds are slightly different because of the disorder of one of the Ni sites in the structure of the title compound.

A new polymorph of bis(2-aminopyridinium) fumarate–fumaric acid (1/1) from powder X-ray diffraction

2013 ◽  
Vol 69 (8) ◽  
pp. 896-900 ◽  
Author(s):  
Shuichao Dong ◽  
Yaqiu Tao ◽  
Xiaodong Shen ◽  
Zhigang Pan
Keyword(s):  
Hydrogen Bonds ◽  
Fumaric Acid ◽  
Diffraction Method ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Acta Cryst ◽  
Space Group ◽  
X Ray ◽  
Hydrogen Bonded

A new polymorph of bis(2-aminopyridinium) fumarate–fumaric acid (1/1), 2C5H7N2+·C4H2O42−·C4H4O4, was obtained and its crystal structure determined by powder X-ray diffraction. The new polymorph (form II) crystallizes in the triclinic system (space groupP\overline{1}), while the previous reported polymorph [form I; Ballabh, Trivedi, Dastidar & Suresh (2002).CrystEngComm,4, 135–142; Büyükgüngör, Odabaşoğlu, Albayrak & Lönnecke (2004).Acta Cryst.C60, o470–o472] is monoclinic (space groupP21/c). In both forms I and II, the asymmetric unit consists of one 2-aminopyridinium cation, half a fumaric acid molecule and half a fumarate dianion. The fumarate dianion is involved in hydrogen bonding with two neighbouring 2-aminopyridinium cations to form a hydrogen-bonded trimer in both forms. In form II, the hydrogen-bonded trimers are interlinked across centres of inversionviapairs of N—H...O hydrogen bonds, whereas such trimers are joinedviasingle N—H...O hydrogen bonds in form I, leading to different packing modes for forms I and II. The results demonstrate the relevance and application of the powder diffraction method in the study of polymorphism of organic molecular materials.

2′,7′-Di-4-pyridylspiro[cyclopropane-1,9′-fluorene] hemihydrate

2006 ◽  
Vol 62 (7) ◽  
pp. o3013-o3014 ◽  
Author(s):  
Zi-Xing Wang ◽  
Hai-Yao Lin ◽  
Ping Lu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Solvent Water Molecule ◽  
One Dimensional ◽  
Solvent Water ◽  
Compound C

The asymmetric unit of the crystal structure of the title compound, C25H18N2·0.5H2O, contains two independent dipyridylspiro(cyclopropanefluorene) (CPF) molecules and one solvent water molecule. The two CPF molecules show significantly different dihedral angles between the pyridine rings and fluorene plane. The water molecule links with the CPF molecules via O—H...N hydrogen bonding to form a one-dimensional supramolecular chain.

scholarly journals Poly[μ6-(naphthalene-2,6-dicarboxylato)-bis(aqualithium)]

2014 ◽  
Vol 70 (8) ◽  
pp. m288-m288
Author(s):  
Lionel Fédèle ◽  
Frédéric Sauvage ◽  
Matthieu Becuwe ◽  
Jean-Noël Chotard
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Carboxylate Groups

The title compound, [Li2(C12H6O4)(H2O)2]n, crystallizes with one half of the molecular entities in the asymmetric unit. The second half is gererated by inversion symmetry. The crystal structure has a layered arrangement built from distorted edge-sharing LiO3(OH)2tetrahedra parallel to (100), with naphthalenedicarboxylate bridging the LiO3(OH)2layers along the [100] direction. Hydrogen bonding between the water molecule and adjacent carboxylate groups consolidates the packing.

Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine

2015 ◽  
Vol 71 (12) ◽  
pp. 1042-1047 ◽  
Author(s):  
Balasubramanian Sridhar
Keyword(s):  
Carboxylic Acid ◽  
Water Molecule ◽  
Functional Groups ◽  
Acid Molecule ◽  
Asymmetric Unit ◽  
Space Group ◽  
Water Solvent ◽  
Donor And Acceptor ◽  
Acid Acid ◽  
Hydrogen Bonded

Multicomponent crystals or cocrystals play a significant role in crystal engineering, the main objective of which is to understand the role of intermolecular interactions and to utilize such understanding in the design of novel crystal structures. Molecules possessing carboxylic acid and amide functional groups are good candidates for forming cocrystals. β-Resorcylic acid monohydrate, C7H6O4·H2O, (I), crystallizes in the triclinic space groupP-1 with one β-resorcylic acid molecule and one water molecule in the asymmetric unit. The cocrystal thymine–β-resorcylic acid–water (1/1/1), C5H6N2O2·C7H6O4·H2O, (II), crystallizes in the orthorhombic space groupPca21, with one molecule each of thymine, β-resorcylic acid and water in the asymmetric unit. All available donor and acceptor atoms in (I) and (II) are utilized for hydrogen bonding. The acid and amide functional groups are well known for the formation of self-complementary acid–acid and amide–amide homosynthons. In (I), an acid–acid homosynthon is observed, while in (II), an amide–acid heterosynthon is present. In (I), the β-resorcylic acid molecule exhibits the expected intramolecularS(6) motif between the hydroxy and carbonyl O atoms, and an intermolecularR22(8) dimer motif between the carboxylic acid groups; only the former motif is observed in (II). The water solvent molecule in (I) propagates the discrete dimers into two-dimensional hydrogen-bonded sheets. In (II), thymine and β-resorcylic acid molecules do not form self-complementary amide–amide and acid–acid homosynthons; instead, a thymine–β-resorcylic acid heterosynthon is observed. With the help of the water molecule, this heterosynthon is aggregated into a three-dimensional hydrogen-bonded network. The absence of thymine base pairing in (II) might be linked to the availability of additional functional groups and the preference of the donor and acceptor hydrogen-bond combinations.

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